4-N-(3-bromoquinolin-8-yl)pyrimidine-4,5-diamine

C13H10BrN5 — CID 116783115

IUPAC4-N-(3-bromoquinolin-8-yl)pyrimidine-4,5-diamine
SMILESNc1cncnc1Nc1cccc2cc(Br)cnc12
InChIInChI=1S/C13H10BrN5/c14-9-4-8-2-1-3-11(12(8)17-5-9)19-13-10(15)6-16-7-18-13/h1-7H,15H2,(H,16,18,19)
InChIKeyLWPPXECXGMSULQ-UHFFFAOYSA-N
MW316.16 g/mol
LogP3.11
Rot. Bonds2

About 4-N-(3-bromoquinolin-8-yl)pyrimidine-4,5-diamine

4-N-(3-bromoquinolin-8-yl)pyrimidine-4,5-diamine (PubChem CID 116783115) has the molecular formula C13H10BrN5 and a molecular weight of 316.16 g/mol. Its IUPAC name is 4-N-(3-bromoquinolin-8-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(3-bromoquinolin-8-yl)pyrimidine-4,5-diamine
PubChem CID116783115
Molecular FormulaC13H10BrN5
Molecular Weight316.16 g/mol
Exact Mass315.01
IUPAC Name4-N-(3-bromoquinolin-8-yl)pyrimidine-4,5-diamine
SMILESNc1cncnc1Nc1cccc2cc(Br)cnc12
InChIInChI=1S/C13H10BrN5/c14-9-4-8-2-1-3-11(12(8)17-5-9)19-13-10(15)6-16-7-18-13/h1-7H,15H2,(H,16,18,19)
InChIKeyLWPPXECXGMSULQ-UHFFFAOYSA-N
XLogP3.11
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromoquinolin-8-yl)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(3-bromoquinolin-8-yl)pyrimidine-4,5-diamine (CID 116783115) is 4-N-(3-bromoquinolin-8-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(3-bromoquinolin-8-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(3-bromoquinolin-8-yl)pyrimidine-4,5-diamine is Nc1cncnc1Nc1cccc2cc(Br)cnc12.
What is the InChIKey of 4-N-(3-bromoquinolin-8-yl)pyrimidine-4,5-diamine?
The InChIKey is LWPPXECXGMSULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5/c14-9-4-8-2-1-3-11(12(8)17-5-9)19-13-10(15)6-16-7-18-13/h1-7H,15H2,(H,16,18,19).
What are the key properties of 4-N-(3-bromoquinolin-8-yl)pyrimidine-4,5-diamine?
4-N-(3-bromoquinolin-8-yl)pyrimidine-4,5-diamine has a molecular weight of 316.16 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromoquinolin-8-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 116783115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).